#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008417.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2008417
loop_
_publ_author_name
'Horng, Den-Nan'
'Chyn, Jong-Pyng'
'Shieh, Kuan-Jiunn'
'Chou, Jeh-Li'
'Wen, Yuh-Sheng'
_publ_section_title
;
3,5-Di-tert-butyl-1,2-benzoquinone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              652
_journal_page_last               653
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C14 H20 O2'
_chemical_formula_sum            'C14 H20 O2'
_chemical_formula_weight         220.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 102.940(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.2850(10)
_cell_length_b                   11.860(3)
_cell_length_c                   12.530(2)
_cell_measurement_temperature    293
_cell_volume                     1344.7(4)
_diffrn_ambient_temperature      293
_exptl_crystal_density_diffrn    1.088
_refine_ls_R_factor_obs          0.044
_refine_ls_wR_factor_obs         0.052
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2008417
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
1/2-x,1/2+y,1/2-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
O1 0.112(2) 0.098(2) 0.0400(10) -0.0170(10) -0.0030(10) 0.0100(10) O
O2 0.0720(10) 0.0860(10) 0.0730(10) -0.0210(10) -0.0120(10) -0.0010(10) O
C1 0.069(2) 0.056(2) 0.046(2) 0.0030(10) 0.0070(10) 0.0010(10) C
C2 0.0470(10) 0.0500(10) 0.058(2) -0.0010(10) 0.0020(10) -0.0060(10) C
C3 0.0390(10) 0.0430(10) 0.053(2) 0.0030(10) 0.0070(10) 0.0000(10) C
C4 0.0420(10) 0.0450(10) 0.0470(10) -0.0010(10) 0.0040(10) 0.0040(10) C
C5 0.0400(10) 0.0440(10) 0.056(2) 0.0050(10) 0.0120(10) 0.0040(10) C
C6 0.056(2) 0.054(2) 0.053(2) 0.0010(10) 0.0130(10) 0.0070(10) C
C7 0.0460(10) 0.0520(10) 0.063(2) -0.0060(10) 0.0110(10) 0.0040(10) C
C8 0.079(2) 0.081(2) 0.070(2) -0.022(2) 0.013(2) 0.020(2) C
C9 0.075(2) 0.051(2) 0.099(2) -0.0080(10) 0.027(2) 0.003(2) C
C10 0.058(2) 0.078(2) 0.106(3) -0.007(2) 0.031(2) -0.006(2) C
C11 0.0460(10) 0.053(2) 0.065(2) -0.0050(10) 0.0100(10) 0.0040(10) C
C12 0.067(2) 0.073(2) 0.098(2) -0.027(2) 0.011(2) 0.014(2) C
C13 0.087(2) 0.077(2) 0.079(2) -0.021(2) 0.018(2) -0.020(2) C
C14 0.045(2) 0.082(2) 0.105(3) -0.003(2) -0.001(2) 0.009(2) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
O1 0.1458(2) 0.6306(2) 0.4957(2) 0.0900(10) Uani ? . O
O2 0.2678(2) 0.7823(2) 0.3865(2) 0.0810(10) Uani ? . O
C1 0.0893(3) 0.6441(2) 0.3991(2) 0.058(2) Uani ? . C
C2 0.1608(3) 0.7315(2) 0.3356(2) 0.0530(10) Uani ? . C
C3 0.0940(2) 0.7491(2) 0.2182(2) 0.0450(10) Uani ? . C
C4 -0.0247(2) 0.6860(2) 0.1755(2) 0.0460(10) Uani ? . C
C5 -0.0901(2) 0.5976(2) 0.2332(2) 0.0460(10) Uani ? . C
C6 -0.0357(3) 0.5805(2) 0.3407(2) 0.054(2) Uani ? . C
C7 0.1624(3) 0.8352(2) 0.1548(2) 0.0540(10) Uani ? . C
C8 0.0774(3) 0.8431(3) 0.0360(2) 0.077(2) Uani ? . C
C9 0.1663(3) 0.9522(2) 0.2068(3) 0.074(2) Uani ? . C
C10 0.3216(3) 0.7981(2) 0.1538(3) 0.079(2) Uani ? . C
C11 -0.2187(3) 0.5309(2) 0.1664(2) 0.055(2) Uani ? . C
C12 -0.2624(3) 0.4325(3) 0.2312(3) 0.080(2) Uani ? . C
C13 -0.1747(3) 0.4825(3) 0.0651(3) 0.081(2) Uani ? . C
C14 -0.3513(3) 0.6099(3) 0.1320(3) 0.080(2) Uani ? . C
H4 -0.071 0.698 0.096 0.0548 Uiso ? . H
H6 -0.077 0.521 0.382 0.0642 Uiso ? . H
H8a -0.027 0.869 0.031 0.0865 Uiso ? . H
H8b 0.077 0.770 -0.005 0.0865 Uiso ? . H
H8c 0.126 0.899 -0.004 0.0865 Uiso ? . H
H9a 0.197 1.011 0.159 0.0852 Uiso ? . H
H9b 0.221 0.953 0.285 0.0852 Uiso ? . H
H9c 0.063 0.976 0.208 0.0852 Uiso ? . H
H10a 0.327 0.721 0.123 0.0905 Uiso ? . H
H10b 0.383 0.798 0.231 0.0905 Uiso ? . H
H10c 0.366 0.854 0.110 0.0905 Uiso ? . H
H12a -0.294 0.462 0.298 0.0892 Uiso ? . H
H12b -0.180 0.376 0.251 0.0892 Uiso ? . H
H12c -0.347 0.391 0.184 0.0892 Uiso ? . H
H13a -0.256 0.434 0.022 0.0911 Uiso ? . H
H13b -0.085 0.434 0.087 0.0911 Uiso ? . H
H13c -0.155 0.542 0.014 0.0911 Uiso ? . H
H14a -0.381 0.638 0.199 0.0873 Uiso ? . H
H14b -0.438 0.566 0.090 0.0873 Uiso ? . H
H14c -0.332 0.678 0.090 0.0873 Uiso ? . H
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 ? ? 1.217(3) ?
O2 C2 ? ? 1.214(3) ?
C1 C2 ? ? 1.544(4) ?
C1 C6 ? ? 1.439(4) ?
C2 C3 ? ? 1.478(4) ?
C3 C4 ? ? 1.340(3) ?
C3 C7 ? ? 1.518(3) ?
C4 C5 ? ? 1.479(3) ?
C5 C6 ? ? 1.344(4) ?
C5 C11 ? ? 1.518(3) ?
C7 C8 ? ? 1.523(4) ?
C7 C9 ? ? 1.530(4) ?
C7 C10 ? ? 1.545(4) ?
C11 C12 ? ? 1.528(4) ?
C11 C13 ? ? 1.530(4) ?
C11 C14 ? ? 1.530(4) ?